N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

C18H22F2N2OS — CID 146284683

IUPACN-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESC=C(NCC1CC1(F)F)c1c(NC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C18H22F2N2OS/c1-10(21-9-12-8-18(12,19)20)15-13-4-2-3-5-14(13)24-17(15)22-16(23)11-6-7-11/h11-12,21H,1-9H2,(H,22,23)
InChIKeyFWQJLCZQUNSYFP-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.19
Rot. Bonds6

About N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (PubChem CID 146284683) has the molecular formula C18H22F2N2OS and a molecular weight of 352.45 g/mol. Its IUPAC name is N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
PubChem CID146284683
Molecular FormulaC18H22F2N2OS
Molecular Weight352.45 g/mol
Exact Mass352.14
IUPAC NameN-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESC=C(NCC1CC1(F)F)c1c(NC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C18H22F2N2OS/c1-10(21-9-12-8-18(12,19)20)15-13-4-2-3-5-14(13)24-17(15)22-16(23)11-6-7-11/h11-12,21H,1-9H2,(H,22,23)
InChIKeyFWQJLCZQUNSYFP-UHFFFAOYSA-N
XLogP4.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (CID 146284683) is N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is C=C(NCC1CC1(F)F)c1c(NC(=O)C2CC2)sc2c1CCCC2.
What is the InChIKey of N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The InChIKey is FWQJLCZQUNSYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2OS/c1-10(21-9-12-8-18(12,19)20)15-13-4-2-3-5-14(13)24-17(15)22-16(23)11-6-7-11/h11-12,21H,1-9H2,(H,22,23).
What are the key properties of N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 352.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 146284683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).